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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Feb-2021 | //m06l_molsimps Ni_3a1_17//m06l_molsimps/Ni_3a1_17 OOH//m06l_molsimps/Ni_3a1_17/OOH LS Ni_3a1_17_OOH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1844.0598734; Eh | ||||
25-Feb-2021 | //m06l_molsimps Ru_3a1_28//m06l_molsimps/Ru_3a1_28 OOH//m06l_molsimps/Ru_3a1_28/OOH LS Ru_3a1_28_OOH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1673.0046071; Eh | ||||
25-Feb-2021 | //m06l_molsimps Ru_3a1_28//m06l_molsimps/Ru_3a1_28 VAC//m06l_molsimps/Ru_3a1_28/VAC LS Ru_3a1_28_VAC_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1522.0372855; Eh | ||||
25-Feb-2021 | //m06l_molsimps Ru_3a1_28//m06l_molsimps/Ru_3a1_28 OH//m06l_molsimps/Ru_3a1_28/OH LS Ru_3a1_28_OH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1597.8728917; Eh | ||||
25-Feb-2021 | //m06l_molsimps Ni_3a1_17//m06l_molsimps/Ni_3a1_17 VAC//m06l_molsimps/Ni_3a1_17/VAC HS Ni_3a1_17_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1693.1280953; Eh | ||||
25-Feb-2021 | //m06l_molsimps Mn_31a_24//m06l_molsimps/Mn_31a_24 OOH//m06l_molsimps/Mn_31a_24/OOH HS Mn_31a_24_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1434.7903641; Eh | ||||
25-Feb-2021 | //m06l_molsimps Mn_31a_24//m06l_molsimps/Mn_31a_24 VAC//m06l_molsimps/Mn_31a_24/VAC HS Mn_31a_24_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1283.8427663; Eh | ||||
25-Feb-2021 | //m06l_molsimps Mn_31a_25//m06l_molsimps/Mn_31a_25 OOH//m06l_molsimps/Mn_31a_25/OOH HS Mn_31a_25_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1715.116211; Eh | ||||
25-Feb-2021 | //m06l_molsimps Mn_31a_25//m06l_molsimps/Mn_31a_25 VAC//m06l_molsimps/Mn_31a_25/VAC HS Mn_31a_25_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1564.1693536; Eh | ||||
25-Feb-2021 | //m06l_molsimps Mn_31a_25//m06l_molsimps/Mn_31a_25 OH//m06l_molsimps/Mn_31a_25/OH HS Mn_31a_25_OH_HSbm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1639.9866677; Eh |
Results 2221-2230 of 8124 (Search time: 0.005 seconds).
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Subject
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2492 Reactivity
- 390 Density functional calculations
- 273 Circular dichroism
- 273 De novo Protein Design
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Program name
- 8124 Gaussian